Buscar recursos académicos

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both p...

Accelerated molecular dynamics and quantum conductance calculations are employed to shed light onto the electrochemical properties of the Au|1,8-octanedithiol|Au junction. Widely different contact geometries with varying...

Neutron star crusts are studied using a classical molecular dynamics model developed for heavy-ion reactions. After the model is shown to produce a plethora of the so-called pasta shapes, a series of techniques borrowed ...

Lamivudine (3TC) is an antiviral drug used to treat Acquired Immunodeficiency Syndrome (AIDS) in humans with a vastly demonstrated clinical efficacy. However the rapid emergence of resistant viral strains limits its effi...

BACKGROUND: The Avogadro project has developed an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related are...